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PUBCHEM-ZINC06453357

 MMsINC code: MMs03741886
Type: Neutral
Formula: C18H22N2O4S
SMILES:   s1cc(nc1CN(C(=O)CCc1ccccc1)CCOC)C(OC)=O
InChI:   InChI=1/C18H22N2O4S/c1-23-11-10-20(12-16-19-15(13-25-16)18(22)24-2)17(21)9-8-14-6-4-3-5-7-14/h3-7,13H,8-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.45 g/mol  logS: -2.51505  SlogP: 2.80387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0855205  Sterimol/B1: 2.18834  Sterimol/B2: 2.60514  Sterimol/B3: 4.53569
  Sterimol/B4: 9.09187  Sterimol/L: 16.2592 
 
 Surface and Volume Properties
  Accessible surface: 651.362  Positive charged surface: 445.017  Negative charged surface: 206.345  Volume: 345.25
  Hydrophobic surface: 570.296  Hydrophilic surface: 81.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.